1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

C33H29F9N2O6S — CID 118208041

IUPAC1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(14-17-44(19-30)29(47)43-15-12-20(13-16-43)28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t30-/m0/s1
InChIKeyNQYYIADIMIOXNG-PMERELPUSA-N
MW752.65 g/mol
LogP6.93
Rot. Bonds8

About 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 118208041) has the molecular formula C33H29F9N2O6S and a molecular weight of 752.65 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID118208041
Molecular FormulaC33H29F9N2O6S
Molecular Weight752.65 g/mol
Exact Mass752.16
IUPAC Name1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(14-17-44(19-30)29(47)43-15-12-20(13-16-43)28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t30-/m0/s1
InChIKeyNQYYIADIMIOXNG-PMERELPUSA-N
XLogP6.93
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.65
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 118208041) is 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is NQYYIADIMIOXNG-PMERELPUSA-N. The full InChI is InChI=1S/C33H29F9N2O6S/c34-23-8-10-24(11-9-23)51(48,49)30(14-17-44(19-30)29(47)43-15-12-20(13-16-43)28(45)46)21-4-6-22(7-5-21)31(32(37,38)39,33(40,41)42)50-18-25-26(35)2-1-3-27(25)36/h1-11,20H,12-19H2,(H,45,46)/t30-/m0/s1.
What are the key properties of 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 752.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118208041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).